Information card for entry 1502124

Structure parameters

• Formula: C23 H17 N3
• Calculated formula: C23 H17 N3
• SMILES: n1ccccc1c1nc(cc(c1)/C=C/c1ccccc1)c1ncccc1
• Title of publication: Resorcinol-templated synthesis of a cofacial terpyridine in crystalline π-stacked columns.
• Authors of publication: Dutta, Saikat; Bučar, Dejan-Krešimir; MacGillivray, Leonard R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2260 - 2262
• a: 14.2399 ± 0.0015 Å
• b: 8.1577 ± 0.0009 Å
• c: 15.2401 ± 0.0016 Å
• α: 90°
• β: 94.049 ± 0.005°
• γ: 90°
• Cell volume: 1765.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No